GENERAL INFO

Title: 000067252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.909908437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4262 2.9597 0.0955 2.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9725 -59.2870 -72.5469 -6.4852 -0.5626 1.3567

JOB |

Energies

Energy Value Units
SCF Done: -573.909883030 Eh
Zero-point correction 0.171379 Eh
Thermal correction to Energy 0.182872 Eh
Thermal correction to Enthalpy 0.183817 Eh
Thermal correction to Gibbs Free Energy 0.132671 Eh
Sum of electronic and zero-point Energies -573.738504 Eh
Sum of electronic and thermal Energies -573.727011 Eh
Sum of electronic and thermal Enthalpies -573.726066 Eh
Sum of electronic and thermal Free Energies -573.777213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7875 2.8858 0.0135 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5127 -63.9271 -72.6431 6.1669 0.0203 -0.0435

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